4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one

C33H35F3N4O4S — CID 162194402

About 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one (PubChem CID 162194402) has the molecular formula C33H35F3N4O4S and a molecular weight of 640.73 g/mol. Its IUPAC name is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
• PubChem CID: 162194402
• Molecular Formula: C33H35F3N4O4S
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.23
• IUPAC Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
• SMILES: Cc1c(CN(CCc2ccc(S(C)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C33H35F3N4O4S/c1-22-28(32(41)40(37(22)2)26-11-9-24(34)10-12-26)21-39(18-15-23-7-13-27(14-8-23)45(3,43)44)25-16-19-38(20-17-25)33(42)31-29(35)5-4-6-30(31)36/h4-14,25H,15-21H2,1-3H3
• InChIKey: JMPDJGUUAMJIPL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one (CID 162194402) is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one.

What is the SMILES notation for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The canonical SMILES for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one is Cc1c(CN(CCc2ccc(S(C)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.

What is the InChIKey of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?

The InChIKey is JMPDJGUUAMJIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S/c1-22-28(32(41)40(37(22)2)26-11-9-24(34)10-12-26)21-39(18-15-23-7-13-27(14-8-23)45(3,43)44)25-16-19-38(20-17-25)33(42)31-29(35)5-4-6-30(31)36/h4-14,25H,15-21H2,1-3H3.

What are the key properties of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one has a molecular weight of 640.73 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 162194402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).